Skip to main content
SpringerLink
Log in
Book cover

High Performance Computing in Science and Engineering ‘12 pp 145–156Cite as

Ab-Initio Calculations of the Vibrational Properties of Nanostructures

  • Conference paper
  • First Online:

  • 1584 Accesses

Abstract

Colloidal semiconductor nanocluster research is a rapidly growing field driven by the attractive idea to tailor material properties by acting on the morphology of the structures. The modification of the optical properties by merely changing the diameter of colloidal quantum dots is one of the figureheads of nanostructure science [1–3]. It is the intense research effort towards the fabrication of nanostructures with favorable properties that has helped to establish most of the knowledge base we rely on today. Till now, the modification of the electronic and optical properties by changing the size of the nanoclusters are well understood theoretically and well controlled experimentally. One open problem of nanostructure science is the effects of temperature on the electronic and optical properties of nanoclusters and hence their vibrational properties.

This is a preview of subscription content, log in via an institution.

Chapter
USD   29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD   129.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD   169.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD   169.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Learn about institutional subscriptions

References

  1. Rogach, A. L., Eychmüller, A., Hickey, S. G., Kershaw, S. V.: Infrared-emitting colloidal nanocrystals: Synthesis, assembly, spectroscopy, and applications. Small 3, 536–557 (2007).

    Article  Google Scholar 

  2. Gaponik, N., Hickey, S. G., Dorfs, D., Rogach, A. L., Eychmüller, A.: Progress in the light emission of colloidal semiconductor nanocrystals. Small 6, 1364–1378 (2010).

    Article  Google Scholar 

  3. Talapin, D. V., Lee, J-S., Kovalenko, M. V. Shevchenko, E. V.: Prospects of colloidal nanocrystals for electronic and optoelectronic applications. Chem. Rev. 110, 389–458 (2010).

    Google Scholar 

  4. Fischer, J. Loss, D: Hybridization and spin decoherence in heavy-hole quantum dots. Phys. Rev. Lett. 105, 266603(4pp) (2010).

    Google Scholar 

  5. Kilina, S. V., Kilin, D. S., Prezhdo, O. V.: Breaking the phonon bottleneck in PbSe and CdSe quantum dots: Time-domain Density Functional Theory of charge carrier relaxation. ACS Nano 3, 93–99 (2009).

    Article  Google Scholar 

  6. An, J.M., Califano, M., Franceschetti, A., Zunger, A.: Excited-state relaxation in PbSe quantum dots. J. Chem. Phys. 128, 164720 (7pp) (2008).

    Google Scholar 

  7. Baroni, S., de Gironcoli, S., Corso A. D.: Phonons and related crystal properties from density-functional perturbation theory. Rev. Mod. Phys. 73, 515–562 (2001).

    Article  Google Scholar 

  8. Peelaers, H., Partoens, B., Peeters, F. M.: Phonon Band Structure of Si Nanowires: A Stability Analysis Nano Lett. 9, 107 (5pp) (2009).

    Google Scholar 

  9. Caudal, M., Saitta, A. M., Lazzeri, M., Mauri, F.: Kohn anomalies and nonadiabaticity in doped carbon nanotubes. Phys. Rev. B 75, 115423 (11pp) (2007).

    Google Scholar 

  10. Chelikowsky, J. R., Zayak, A. T., Chan, T., Tiago, M. L., Zhou, Y., Saas, Y.: Algorithms for the electronic and vibrational properties of nanocrystals. J.Phys. Condens. Matter 21, 064207 (2009).

    Article  Google Scholar 

  11. Han, P., Bester, G.: Confinement effects on the vibrational properties of III-V and II-VI nanoclusters. Phys. Rev. B 85, 041306(R) (4pp) (2012).

    Google Scholar 

  12. The CPMD consortium page, coordinated by M. Parrinello and W. Andreoni, Copyright IBM Corp 1990–2008, Copyright MPI für Festkörperforschung Stuttgart 1997–2001 http://www.cpmd.org.

  13. Bester, G., Han, P. in: Nagel, W. E., Kröner, D. B., and Resch, M. M., eds. High Performance Computing in Science and Engineering’11, p.119, Springer-Verlag Berlin Heidelberg 2012.

    Google Scholar 

  14. Oron, D., Aharoni, A., de MelloDonega, C., van Rijssel, J., Meijerink, A., Banin, U.: Universal Role of Discrete Acoustic Phonons in the Low-Temperature Optical Emission of Colloidal Quantum Dots. Phys. Rev. Lett. 102, 177402 (4pp) (2009).

    Google Scholar 

  15. Krauss, T. D., Wise, F. W.: Coherent Acoustic Phonons in a Semiconductor Quantum Dot. Phys. Rev. Lett. 79, 5102 (4pp) (1997).

    Google Scholar 

  16. Chilla, G., Kipp, T., Menke, T., Heitmann, D., Nikolic, M., Fromsdorf, A., Kornowski, A., Forster, S., Weller, H.: Direct Observation of Confined Acoustic Phonons in the Photoluminescence Spectra of a Single CdSe-CdS-ZnS Core-Shell-Shell Nanocrystal. Phys. Rev. Lett. 100, 057403 (4pp) (2008).

    Google Scholar 

  17. Tang, J., Kemp, K. W., Hoogland, S., Jeong, K. S., Liu, H., Levina, L., Furukawa, M., Wang, X., Debnath, R., Cha, D., Chou, K. W., Fischer, A., Amassian, A., Asbury, J. B., Sargent, E. H.: Colloidal-quantum-dot photovoltaics using atomic-ligand passivation. Nature materials. 10, 765 (7pp) (2011).

    Google Scholar 

  18. Saviot, L., Champagnon, B., Duval, E., Ekimov, A. I.: Size-selective resonant Raman scattering in CdS doped glasses. Phys. Rev. B 57, 341 (6pp) (1998).

    Google Scholar 

  19. Han, P., Bester, G.: Insights about the surface of colloidal nanoclusters from their vibrational and thermodynamic properties. J. Phys. Chem. C 116, 10790 (6pp) (2012).

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Max-Planck-Institut für Festkörperforschung, Stuttgart, Germany

    Gabriel Bester & Peng Han

Authors
  1. Gabriel Bester
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Peng Han
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Gabriel Bester .

Editor information

Editors and Affiliations

  1. Zentrum für Informationsdienste, und Hochleistungsrechnen (ZIH), Technische Universität Dresden, Helmholtzstr. 10, Dresden, 01069, Germany

    Wolfgang E. Nagel

  2. , Abteilung für Angewandte Mathematik, Universität Freiburg, Hermann-Herder Str. 10, Freiburg, 79104, Germany

    Dietmar H. Kröner

  3. Höchstleistungsrechenzentrum, Stuttgart (HLRS), Universität Stuttgart, Nobelstr. 19, Stuttgart, 70569, Germany

    Michael M. Resch

Rights and permissions

Reprints and permissions

Copyright information

© 2013 Springer-Verlag Berlin Heidelberg

About this paper

Cite this paper

Bester, G., Han, P. (2013). Ab-Initio Calculations of the Vibrational Properties of Nanostructures. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering ‘12. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-33374-3_13

Download citation

Publish with us

Policies and ethics

Search

Navigation